ACCESSION: MSBNK-Athens_Univ-AU203208
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2032
CH$NAME: Betamethasone 21-Acetate
CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31FO6
CH$EXACT_MASS: 434.2104669
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
CH$LINK: CAS
987-24-6
CH$LINK: CHEBI
31275
CH$LINK: PUBCHEM
CID:443967
CH$LINK: INCHIKEY
AKUJBENLRBOFTD-QZIXMDIESA-N
CH$LINK: CHEMSPIDER
392014
CH$LINK: COMPTOX
DTXSID8022668
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.515 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 435.221
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-05p5-0479000000-d907472e4f440dc515d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0851 C9H11+ 2 119.0855 -3.38
121.0654 C5H10FO2+ 2 121.0659 -4.56
121.1011 C9H13+ 2 121.1012 -0.37
123.0809 C8H11O+ 2 123.0804 3.55
123.1181 C6H16FO+ 2 123.118 1.45
125.0596 C7H9O2+ 2 125.0597 -0.58
131.0844 C10H11+ 2 131.0855 -8.72
133.0646 C9H9O+ 2 133.0648 -1.38
133.0853 C6H13O3+ 2 133.0859 -4.47
133.1015 C10H13+ 2 133.1012 2.67
134.1059 C10H14+ 1 134.109 -22.99
135.0804 C9H11O+ 2 135.0804 -0.55
137.097 C6H14FO2+ 2 137.0972 -1.93
139.0752 C8H11O2+ 2 139.0754 -0.87
143.0863 C8H12FO+ 2 143.0867 -2.35
145.0661 C7H10FO2+ 2 145.0659 0.83
145.1012 C11H13+ 2 145.1012 -0.04
147.0807 C10H11O+ 2 147.0804 2.05
148.0845 C9[13]CH11O+ 1 148.0843 1.27
149.0965 C10H13O+ 2 149.0961 3.02
151.0757 C9H11O2+ 2 151.0754 2.27
151.112 C10H15O+ 2 151.1117 1.97
153.0908 C9H13O2+ 2 153.091 -1.3
155.071 C5H12FO4+ 2 155.0714 -2.83
157.1029 C9H14FO+ 2 157.1023 3.76
159.0813 C8H12FO2+ 2 159.0816 -2.08
159.1172 C12H15+ 2 159.1168 2.18
161.0605 C7H10FO3+ 2 161.0608 -2.4
161.0962 C11H13O+ 2 161.0961 0.89
162.0998 C10[13]CH13O+ 1 162.1 -1.44
163.0751 C10H11O2+ 2 163.0754 -1.44
163.1107 C11H15O+ 2 163.1117 -6.28
165.0918 C7H14FO3+ 2 165.0921 -2.34
167.1063 C10H15O2+ 2 167.1067 -1.98
169.0651 C12H9O+ 2 169.0648 1.91
169.086 C9H13O3+ 2 169.0859 0.54
171.0811 C9H12FO2+ 2 171.0816 -2.6
171.1506 C11H20F+ 1 171.1544 -21.98
172.0841 C8[13]CH12FO2+ 1 172.0855 -7.96
172.1354 C3H21FO6+ 1 172.1317 21.48
173.0961 C12H13O+ 2 173.0961 -0.22
174.0999 C11[13]CH13O+ 1 174.1 -0.52
175.0746 C11H11O2+ 2 175.0754 -4.17
175.1113 C12H15O+ 2 175.1117 -2.39
177.0916 C11H13O2+ 2 177.091 3.08
177.1145 C5H18FO5+ 2 177.1133 6.88
178.0945 C11H14O2+ 1 178.0988 -24.08
179.0866 C11H12FO+ 2 179.0867 -0.24
179.1053 C11H15O2+ 2 179.1067 -7.82
183.0807 C13H11O+ 2 183.0804 1.35
185.0609 C9H10FO3+ 2 185.0608 0.28
185.0966 C13H13O+ 2 185.0961 2.87
186.1014 C12[13]CH13O+ 1 186.1 7.8
187.0757 C12H11O2+ 2 187.0754 1.94
187.1117 C13H15O+ 2 187.1117 -0.47
188.0795 C12H12O2+ 1 188.0832 -19.82
189.0902 C12H13O2+ 2 189.091 -4.11
191.1069 C12H15O2+ 2 191.1067 1.27
193.084 C11H13O3+ 2 193.0859 -10.04
193.1228 C12H17O2+ 2 193.1223 2.8
195.1025 C8H16FO4+ 2 195.1027 -1.17
196.1049 C11H16O3+ 1 196.1094 -22.86
197.0974 C11H14FO2+ 3 197.0972 1.08
198.0999 C14H14O+ 1 198.1039 -20.38
199.0756 C13H11O2+ 2 199.0754 1.05
199.1114 C14H15O+ 2 199.1117 -1.64
201.0921 C10H14FO3+ 2 201.0921 -0.42
201.1273 C14H17O+ 2 201.1274 -0.41
203.1081 C10H16FO3+ 2 203.1078 1.72
207.1028 C9H16FO4+ 2 207.1027 0.32
209.0982 C12H14FO2+ 3 209.0972 4.4
209.1188 C9H18FO4+ 2 209.1184 2.13
211.1125 C12H16FO2+ 3 211.1129 -1.77
213.0909 C14H13O2+ 2 213.091 -0.71
213.1279 C15H17O+ 2 213.1274 2.37
214.1333 C15H18O+ 2 214.1352 -8.73
215.1064 C14H15O2+ 2 215.1067 -1.21
216.111 C14H16O2+ 2 216.1145 -15.98
217.1067 C10H17O5+ 3 217.1071 -1.55
221.0978 C13H14FO2+ 3 221.0972 2.63
221.1395 C7H22FO6+ 2 221.1395 -0.19
222.1016 C16H14O+ 2 222.1039 -10.59
222.1471 C7H23FO6+ 2 222.1473 -1.05
223.1136 C13H16FO2+ 3 223.1129 3.09
224.1181 C16H16O+ 2 224.1196 -6.46
225.1288 C13H18FO2+ 3 225.1285 1.25
227.1059 C15H15O2+ 2 227.1067 -3.43
227.1444 C13H20FO2+ 3 227.1442 0.88
228.1477 C12[13]CH20FO2+ 1 228.1481 -1.85
229.1237 C12H18FO3+ 2 229.1234 1.06
231.1161 C18H15+ 2 231.1168 -3.02
235.113 C14H16FO2+ 3 235.1129 0.29
236.1615 C11H24O5+ 4 236.1618 -1.59
237.1282 C14H18FO2+ 3 237.1285 -1.33
238.1319 C13[13]CH18FO2+ 1 238.1324 -2.07
239.1077 C13H16FO3+ 2 239.1078 -0.35
239.1439 C14H20FO2+ 3 239.1442 -1.35
240.1117 C16H16O2+ 2 240.1145 -11.61
241.1236 C13H18FO3+ 2 241.1234 0.75
241.1622 C10H25O6+ 3 241.1646 -9.79
247.1131 C15H16FO2+ 3 247.1129 0.72
248.1236 C11H20O6+ 3 248.1254 -7.24
249.128 C15H18FO2+ 3 249.1285 -2.12
249.1686 C12H25O5+ 4 249.1697 -4.12
250.1319 C18H18O+ 2 250.1352 -13.14
250.1736 C16H23FO+ 4 250.1727 3.5
251.1438 C15H20FO2+ 3 251.1442 -1.65
253.1242 C14H18FO3+ 2 253.1234 2.93
253.1598 C15H22FO2+ 3 253.1598 0.04
254.1291 C17H18O2+ 2 254.1301 -3.95
255.139 C14H20FO3+ 2 255.1391 -0.56
256.1412 C17H20O2+ 2 256.1458 -17.87
257.1358 C17H18FO+ 4 257.1336 8.33
259.1148 C16H16FO2+ 3 259.1129 7.43
259.1494 C17H20FO+ 4 259.1493 0.48
260.1214 C16H17FO2+ 3 260.1207 2.58
261.1282 C16H18FO2+ 3 261.1285 -1.36
262.1329 C19H18O+ 2 262.1352 -8.84
263.1068 C18H15O2+ 2 263.1067 0.49
263.1453 C16H20FO2+ 3 263.1442 4.39
265.1217 C18H17O2+ 2 265.1223 -2.23
265.1596 C16H22FO2+ 3 265.1598 -1.06
266.1646 C19H22O+ 2 266.1665 -7.15
267.1386 C15H20FO3+ 2 267.1391 -1.95
267.1766 C16H24FO2+ 3 267.1755 4.24
268.1455 C18H20O2+ 2 268.1458 -1.13
268.179 C19H24O+ 2 268.1822 -11.89
269.1541 C18H21O2+ 2 269.1536 1.69
269.189 C19H25O+ 2 269.19 -3.66
270.1917 C19H26O+ 1 270.1978 -22.72
273.1275 C20H17O+ 3 273.1274 0.5
273.1648 C18H22FO+ 4 273.1649 -0.4
275.1438 C17H20FO2+ 3 275.1442 -1.54
276.1499 C16[13]CH20FO2+ 1 276.1481 6.5
277.1241 C16H18FO3+ 2 277.1234 2.47
277.1595 C17H22FO2+ 3 277.1598 -1.11
279.1754 C17H24FO2+ 3 279.1755 -0.38
280.1779 C16[13]CH24FO2+ 1 280.1794 -5.29
281.1543 C16H22FO3+ 2 281.1547 -1.59
281.1905 C20H25O+ 3 281.19 1.86
282.1945 C19[13]CH25O+ 1 282.1939 2.12
283.1526 C15H23O5+ 4 283.154 -5.05
283.1759 C16H24FO3+ 2 283.1704 19.32
286.14 C14H22O6+ 3 286.1411 -3.86
287.1462 C18H20FO2+ 3 287.1442 7.05
289.1595 C18H22FO2+ 3 289.1598 -1.02
290.1609 C21H22O+ 2 290.1665 -19.44
291.176 C18H24FO2+ 3 291.1755 1.77
292.179 C21H24O+ 2 292.1822 -10.92
293.1564 C17H22FO3+ 2 293.1547 5.61
293.1833 C20[13]CH24O+ 1 293.1861 -9.58
294.1591 C20H22O2+ 2 294.1614 -7.88
295.1327 C19H19O3+ 2 295.1329 -0.55
295.1697 C20H23O2+ 2 295.1693 1.62
296.1754 C19[13]CH23O2+ 1 296.1732 7.66
297.1569 C23H21+ 2 297.1638 -23.31
297.1855 C17H26FO3+ 2 297.186 -1.75
298.1893 C20H26O2+ 2 298.1927 -11.53
301.1614 C19H22FO2+ 3 301.1598 5.33
302.1647 C18[13]CH22FO2+ 1 302.1637 3.03
306.1606 C21H22O2+ 2 306.1614 -2.69
307.1715 C18H24FO3+ 2 307.1704 3.6
308.1792 C18H25FO3+ 2 308.1782 3.32
309.1864 C18H26FO3+ 2 309.186 1.29
310.1895 C21H26O2+ 2 310.1927 -10.34
311.1669 C17H24FO4+ 2 311.1653 5.01
311.1904 C20[13]CH26O2+ 1 311.1966 -20.2
313.1809 C17H26FO4+ 2 313.181 -0.28
319.1709 C19H24FO3+ 2 319.1704 1.72
320.1745 C22H24O2+ 2 320.1771 -7.93
321.1763 C21[13]CH24O2+ 1 321.181 -14.68
325.1811 C18H26FO4+ 2 325.181 0.53
326.1832 C21H26O3+ 2 326.1876 -13.53
327.1969 C18H28FO4+ 2 327.1966 0.73
328.1997 C17[13]CH28FO4+ 1 328.2005 -2.63
329.1941 C17H29O6+ 3 329.1959 -5.37
333.1865 C20H26FO3+ 2 333.186 1.22
337.1817 C19H26FO4+ 2 337.181 2.29
338.1844 C22H26O3+ 2 338.1876 -9.62
339.1842 C21[13]CH26O3+ 1 339.1915 -21.69
351.1977 C20H28FO4+ 2 351.1966 2.99
353.1771 C19H26FO5+ 2 353.1759 3.53
354.183 C18[13]CH26FO5+ 1 354.1798 9.14
355.192 C19H28FO5+ 2 355.1915 1.37
356.1953 C18[13]CH28FO5+ 1 356.1954 -0.42
357.1906 C22H26FO3+ 1 357.186 12.67
361.1835 C21H26FO4+ 2 361.181 6.93
362.183 C24H26O3+ 2 362.1876 -12.81
369.2077 C20H30FO5+ 2 369.2072 1.43
373.2033 C19H30FO6+ 2 373.2021 3.13
374.2071 C22H30O5+ 2 374.2088 -4.53
375.2018 C22H28FO4+ 1 375.1966 13.75
379.1924 C21H28FO5+ 2 379.1915 2.21
380.1964 C24H28O4+ 2 380.1982 -4.89
381.1972 C23[13]CH28O4+ 1 381.2021 -12.84
397.2038 C21H30FO6+ 2 397.2021 4.33
398.2074 C24H30O5+ 2 398.2088 -3.45
399.2098 C23[13]CH30O5+ 1 399.2127 -7.18
415.2135 C24H31O6+ 1 415.2115 4.73
416.2187 C23[13]CH31O6+ 1 416.2154 7.83
417.2111 C24H30FO5+ 1 417.2072 9.44
418.2142 C24H31FO5+ 1 418.215 -1.83
433.2083 C24H30FO6+ 1 433.2021 14.26
435.2234 C24H32FO6+ 1 435.2177 12.94
436.2288 C23[13]CH32FO6+ 1 436.2216 16.51
PK$NUM_PEAK: 205
PK$PEAK: m/z int. rel.int.
119.0851 1096 37
121.0654 1260 43
121.1011 816 28
123.0809 1016 35
123.1181 436 15
125.0596 440 15
131.0844 780 27
133.0646 304 10
133.0853 1236 42
133.1015 1468 50
134.1059 352 12
135.0804 3196 110
137.097 2384 82
139.0752 424 14
143.0863 384 13
145.0661 420 14
145.1012 776 26
147.0807 13564 469
148.0845 1360 47
149.0965 3596 124
151.0757 996 34
151.112 1092 37
153.0908 3648 126
155.071 348 12
157.1029 348 12
159.0813 3752 129
159.1172 332 11
161.0605 464 16
161.0962 4860 168
162.0998 616 21
163.0751 608 21
163.1107 748 25
165.0918 420 14
167.1063 1664 57
169.0651 872 30
169.086 608 21
171.0811 6268 217
171.1506 712 24
172.0841 784 27
172.1354 348 12
173.0961 6104 211
174.0999 896 31
175.0746 476 16
175.1113 756 26
177.0916 3808 131
177.1145 668 23
178.0945 772 26
179.0866 396 13
179.1053 936 32
183.0807 820 28
185.0609 388 13
185.0966 6536 226
186.1014 968 33
187.0757 3548 122
187.1117 1640 56
188.0795 448 15
189.0902 1220 42
191.1069 360 12
193.084 476 16
193.1228 440 15
195.1025 2616 90
196.1049 344 11
197.0974 2304 79
198.0999 628 21
199.0756 372 12
199.1114 1640 56
201.0921 508 17
201.1273 392 13
203.1081 1024 35
207.1028 344 11
209.0982 1204 41
209.1188 1544 53
211.1125 4520 156
213.0909 544 18
213.1279 2120 73
214.1333 500 17
215.1064 2700 93
216.111 540 18
217.1067 324 11
221.0978 1436 49
221.1395 352 12
222.1016 536 18
222.1471 1120 38
223.1136 2304 79
224.1181 636 22
225.1288 2488 86
227.1059 648 22
227.1444 5024 174
228.1477 992 34
229.1237 548 18
231.1161 352 12
235.113 3248 112
236.1615 1028 35
237.1282 12148 420
238.1319 2160 74
239.1077 1144 39
239.1439 3572 123
240.1117 448 15
241.1236 1264 43
241.1622 428 14
247.1131 356 12
248.1236 308 10
249.128 1844 63
249.1686 344 11
250.1319 352 12
250.1736 356 12
251.1438 3248 112
253.1242 1908 66
253.1598 3132 108
254.1291 408 14
255.139 2584 89
256.1412 500 17
257.1358 436 15
259.1148 440 15
259.1494 344 11
260.1214 360 12
261.1282 1668 57
262.1329 588 20
263.1068 376 13
263.1453 3124 108
265.1217 488 16
265.1596 1496 51
266.1646 368 12
267.1386 2192 75
267.1766 2532 87
268.1455 544 18
268.179 628 21
269.1541 484 16
269.189 704 24
270.1917 404 13
273.1275 320 11
273.1648 716 24
275.1438 3636 125
276.1499 1124 38
277.1241 868 30
277.1595 10332 357
279.1754 20504 710
280.1779 4620 160
281.1543 1136 39
281.1905 3220 111
282.1945 760 26
283.1526 384 13
283.1759 372 12
286.14 588 20
287.1462 352 12
289.1595 1584 54
290.1609 368 12
291.176 21100 730
292.179 4752 164
293.1564 1480 51
293.1833 680 23
294.1591 652 22
295.1327 1280 44
295.1697 4388 151
296.1754 804 27
297.1569 316 10
297.1855 2232 77
298.1893 708 24
301.1614 9988 345
302.1647 2624 90
306.1606 452 15
307.1715 2264 78
308.1792 520 18
309.1864 19364 670
310.1895 5084 176
311.1669 1308 45
311.1904 1088 37
313.1809 780 27
319.1709 28840 999
320.1745 6936 240
321.1763 968 33
325.1811 1736 60
326.1832 356 12
327.1969 5940 205
328.1997 1436 49
329.1941 616 21
333.1865 388 13
337.1817 23232 804
338.1844 6784 234
339.1842 1416 49
351.1977 1476 51
353.1771 3928 136
354.183 912 31
355.192 17480 605
356.1953 3904 135
357.1906 1628 56
361.1835 1108 38
362.183 372 12
369.2077 720 24
373.2033 2024 70
374.2071 456 15
375.2018 1048 36
379.1924 8180 283
380.1964 2180 75
381.1972 572 19
397.2038 26320 911
398.2074 7008 242
399.2098 1468 50
415.2135 4196 145
416.2187 1056 36
417.2111 872 30
418.2142 336 11
433.2083 328 11
435.2234 2712 93
436.2288 1008 34
//
